(2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

C28H34O16 — CID 163033745

IUPAC(2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
SMILESCOc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)O[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)[C@H](O)C2=O
InChIInChI=1S/C28H34O16/c1-39-12-6-13-17(14(7-12)42-28-25(38)22(35)19(32)16(9-30)44-28)20(33)23(36)26(41-13)10-2-4-11(5-3-10)40-27-24(37)21(34)18(31)15(8-29)43-27/h2-7,15-16,18-19,21-32,34-38H,8-9H2,1H3/t15-,16+,18-,19-,21+,22+,23-,24-,25-,26-,27-,28-/m1/s1
InChIKeyUFVGIXNFCCIZHZ-IDPCAWPDSA-N
MW626.56 g/mol
LogP-3.27
Rot. Bonds8

About (2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

(2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one (PubChem CID 163033745) has the molecular formula C28H34O16 and a molecular weight of 626.56 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
PubChem CID163033745
Molecular FormulaC28H34O16
Molecular Weight626.56 g/mol
Exact Mass626.18
IUPAC Name(2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
SMILESCOc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)O[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)[C@H](O)C2=O
InChIInChI=1S/C28H34O16/c1-39-12-6-13-17(14(7-12)42-28-25(38)22(35)19(32)16(9-30)44-28)20(33)23(36)26(41-13)10-2-4-11(5-3-10)40-27-24(37)21(34)18(31)15(8-29)43-27/h2-7,15-16,18-19,21-32,34-38H,8-9H2,1H3/t15-,16+,18-,19-,21+,22+,23-,24-,25-,26-,27-,28-/m1/s1
InChIKeyUFVGIXNFCCIZHZ-IDPCAWPDSA-N
XLogP-3.27
TPSA254.52 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.56
LogP ≤ 5-3.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze (2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163077044
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162967577
3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162967574
3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162997489
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163071609
(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 102036601
7-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 67187397
5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 14633229
(2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 154496184
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10403456
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one (CID 163033745) is (2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one is COc1cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)O[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)[C@H](O)C2=O.
What is the InChIKey of (2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one?
The InChIKey is UFVGIXNFCCIZHZ-IDPCAWPDSA-N. The full InChI is InChI=1S/C28H34O16/c1-39-12-6-13-17(14(7-12)42-28-25(38)22(35)19(32)16(9-30)44-28)20(33)23(36)26(41-13)10-2-4-11(5-3-10)40-27-24(37)21(34)18(31)15(8-29)43-27/h2-7,15-16,18-19,21-32,34-38H,8-9H2,1H3/t15-,16+,18-,19-,21+,22+,23-,24-,25-,26-,27-,28-/m1/s1.
What are the key properties of (2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one?
(2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one has a molecular weight of 626.56 g/mol, XLogP of -3.27, 8 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-7-methoxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163033745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).